CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188304_m2_s0_p0 (102654)

Formula C₁₉H₂₂N₂O₃S

MW 358.45

InChIKey HNXJRKQNTGIDDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.9114

PSA 87.1

MR 102.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.92786

PM7_Total_Energy_ev -4065.15562

PM7_Electronic_Energy_ev -32583.89058

PM7_Dipole_Debye 3.65842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 363.53

PM7_COSMO_Volue_cubic_ang 428.4

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.889385272450146

OPENEYE_Name (2~{R},3~{S})-3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

SMILES c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)OC)O)CCNC

Canonical_SMILES CNCCN1C(=O)[C@H](O)[C@H](Sc2c1cccc2)c1ccc(cc1)OC

InChI 1/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3

InChI_3D 1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18-/m1/s1

AuxInfo 1/0/N:16,17,1,2,5,8,3,4,6,7,19,18,9,11,10,12,15,14,13,21,20,23,22,24,25/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;s18;s10s13s18;s16s19;d13;s15;s11s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3049,2.414,0;-.4301,2.4128,0;3.0837,-1.0052,0;1.3042,3.4192,0;-.4308,3.418,0;3.0895,1.006,0;.4377,1.9159,0;2.2192,-.5026,0;.4364,3.9263,0;2.222,.5029,0;.436,-.9143,0;.4384,.9159,0;;1.3643,-4.7413,0;1.3014,5.4269,0;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;-1.3685,1.0907,0;.4357,4.9263,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;1.7377,2.1636,0;-.8626,2.1619,0;3.0816,-1.5052,0;1.7378,3.6682,0;-.8647,3.6665,0;3.0903,1.506,0;-.0492,1.0264,0;-.3915,-.3111,0;1.7049,-5.1072,0;1.0236,-4.3753,0;.9983,-5.0819,0;1.5517,4.994,0;1.0511,5.8597,0;1.7343,5.6772,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.3595,-2.9733,0;1.3849,-3.1974,0;2.5743,-4.2066,0;-1.8339,.9079,0;

Duplicates ChEBI188304_m2_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p0.sdf

Formula	C₁₉H₂₂N₂O₃S
MW	358.45
InChIKey	HNXJRKQNTGIDDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.9114
PSA	87.1
MR	102.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.92786
PM7_Total_Energy_ev	-4065.15562
PM7_Electronic_Energy_ev	-32583.89058
PM7_Dipole_Debye	3.65842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	363.53
PM7_COSMO_Volue_cubic_ang	428.4
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.889385272450146
OPENEYE_Name	(2~{R},3~{S})-3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILES	c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)OC)O)CCNC
Canonical_SMILES	CNCCN1C(=O)[C@H](O)[C@H](Sc2c1cccc2)c1ccc(cc1)OC
InChI	1/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3
InChI_3D	1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18-/m1/s1
AuxInfo	1/0/N:16,17,1,2,5,8,3,4,6,7,19,18,9,11,10,12,15,14,13,21,20,23,22,24,25/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;s18;s10s13s18;s16s19;d13;s15;s11s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3049,2.414,0;-.4301,2.4128,0;3.0837,-1.0052,0;1.3042,3.4192,0;-.4308,3.418,0;3.0895,1.006,0;.4377,1.9159,0;2.2192,-.5026,0;.4364,3.9263,0;2.222,.5029,0;.436,-.9143,0;.4384,.9159,0;;1.3643,-4.7413,0;1.3014,5.4269,0;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;-1.3685,1.0907,0;.4357,4.9263,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;1.7377,2.1636,0;-.8626,2.1619,0;3.0816,-1.5052,0;1.7378,3.6682,0;-.8647,3.6665,0;3.0903,1.506,0;-.0492,1.0264,0;-.3915,-.3111,0;1.7049,-5.1072,0;1.0236,-4.3753,0;.9983,-5.0819,0;1.5517,4.994,0;1.0511,5.8597,0;1.7343,5.6772,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.3595,-2.9733,0;1.3849,-3.1974,0;2.5743,-4.2066,0;-1.8339,.9079,0;
Duplicates	ChEBI188304_m2_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p0.sdf